Electron Momentum Distributions of the Highest Occupied Molecular Orbital of CF3Br: Delocalization of Halogen Lone-Pair Orbitals
WU Xing-Ju, CHEN Xiang-Jun, CHEN Li-Qing, LI Zhong-Jun, YANG Xue-Feng, SHAN Xu, ZHENG Yan-You, XU Ke-Zun
Hefei National Laboratory for Physical Sciences at Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei 230026
Electron Momentum Distributions of the Highest Occupied Molecular Orbital of CF3Br: Delocalization of Halogen Lone-Pair Orbitals
Hefei National Laboratory for Physical Sciences at Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei 230026
Abstract： The highest occupied molecular orbital (HOMO) of trifluorobromomethane (CF3Br) is studied by binary (e, 2e) electron momentum spectroscopy. The experimental momentum profile of the HOMO is compared with the Hartree-Fock (HF) and density functional theory (DFT-B3LYP) calculations. The calculated results largely depend on the size of basis sets rather than theoretical methods. Both the HF and DFT calculations using the 6-311++G** basis set give a good explanation to the experiment. Delocalization of halogen lone-pair orbitals in the series molecules CF3X (X= F, Cl, Br) has been investigated.
WU Xing-Ju;CHEN Xiang-Jun;CHEN Li-Qing;LI Zhong-Jun;YANG Xue-Feng;SHAN Xu;ZHENG Yan-You;XU Ke-Zun. Electron Momentum Distributions of the Highest Occupied Molecular Orbital of CF3Br: Delocalization of Halogen Lone-Pair Orbitals[J]. 中国物理快报, 2005, 22(7): 1649-1651.
WU Xing-Ju, CHEN Xiang-Jun, CHEN Li-Qing, LI Zhong-Jun, YANG Xue-Feng, SHAN Xu, ZHENG Yan-You, XU Ke-Zun. Electron Momentum Distributions of the Highest Occupied Molecular Orbital of CF3Br: Delocalization of Halogen Lone-Pair Orbitals. Chin. Phys. Lett., 2005, 22(7): 1649-1651.
2005, Vol. 22 
